8,9-Difluoro-3-methyl-6-oxo-2,3-dihydro-6H-1-oxa-3a-aza-phenalene-5-carboxylic acid
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Basic information
- CAS
82419-35-0- Standard SMILES
CC1COc2c(F)c(F)cc3c(=O)c(C(=O)O)cn1c23- InChIKey
NVKWWNNJFKZNJO-UHFFFAOYSA-N- Molecular formula
- C13H9F2NO4
- Average molar mass
- 281.21 g/mol
Names & identifiers
- Preferred name
- 8,9-Difluoro-3-methyl-6-oxo-2,3-dihydro-6H-1-oxa-3a-aza-phenalene-5-carboxylic acid
- IUPAC
- 6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
- English name
- Oxygen-fluorine acid
- Molecular formula
- C13H9F2NO4
- Molecular weight
- 281.21
Names & synonyms
9,10-Difluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid8,9-Difluoro-3-methyl-6-oxo-2,3-dihydro-6H-1-oxa-3a-aza-phenalene-5-carboxylic acid9,10-Difluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acidRefChem:547200700-160-882419-35-0Ofloxacin Q acidMFCD00226106Ofloxacin Impurity AOfloxacin Q acid, (+/-)-7H-Pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylicacid, 9,10-difluoro-2,3-dihydro-3-methyl-7-oxo-9,10-Difluoro-3-methyl-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid
Show more names
Ofloxacin Carboxylic Acid9,10-DIFLUORO-2,3-DIHYDRO-3-METHYL-7-OXO-7H-PYRIDO[1,2,3-DE]-1,4-BENZ-OXAZINE-6-CARBOXYLIC ACIDOfloxacin-1AURORA 21894Olfoxacin AcidOxygen-fluorineOxyfluoride acidAKOS BBS-00001807
6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid501W86694ZOxygen-fluorine acidC13H9F2NO4EN300-199091(3RS)-9,10-Difluoro-3-methyl-7-oxo-2,3-dihydro-7H-pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid9,10-Difluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic Acid(RS-Of9,10-Difluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic Acid(RS-Ofloxacin Carboxylic Acid)
Database identifiers
- CAS
82419-35-0- PubChem CID
- 534278
- ChEMBL
CHEMBL216686- UNII
- 501W86694Z
- EC Number
- 700-160-8
- Nikkaji
- J1.585.705F
Properties
Computed structural propertiesFilling in
- XLogP
- 2.1
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 1
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 495
Physicochemical properties
- Melting point
- 320 · 320-322 °C (lit.)
- Boiling point
- 459.2 · 459.2±45.0 °C(Predicted)
- Density
- 1.61 · 1.61±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- DMSO (Slightly, Heated)
- pka
- 4.87 · 4.87±0.40(Predicted)
- form
- solid
- color
- Off-White
- BRN
- 4202751 · 4202751
- InChI
- 1S/C13H9F2NO4/c1-5-4-20-12-9(15)8(14)2-6-10(12)16(5)3-7(11(6)17)13(18)19/h2-3,5H,4H2,1H3,(H,18,19)
- InChIKey
- NVKWWNNJFKZNJO-UHFFFAOYSA-N
- SMILES
- CC1COc2c(F)c(F)cc3C(=O)C(=CN1c23)C(O)=O
- CAS DataBase Reference
- 82419 · 82419-35-0(CAS DataBase Reference)
- FDA UNII
- 501 W86694Z · 501W86694Z
- UNSPSC Code
- 41116107 · 41116107
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 27-01-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/1131
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29349990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemistry & industry
Applications
Uses9,10-Difluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic Acid (Ofloxacin EP Impurity A) is an Ofloxacin intermediate.
General Description(S)-(-)-9,10-Difluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid may be used in the preparation of the following:kynurenine aminotransferase II (KAT II) inhibitor, [(S)-(-)-9-(4-aminopiperazine-1-yl)-8-fluoro-3-methyl-6-oxo-2,3,5,6-tetrahydro-4H-1-oxa-3a-aza-phenalene-5-carboxylic acid]fused-ring derivativesN-desmethyllevofloxacin
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
50 records
Compound notes
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